#------------------------------------------------------------------------------ #$Date: 2023-04-22 04:34:01 +0300 (Sat, 22 Apr 2023) $ #$Revision: 282796 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022751.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022751 _cell_angle_alpha 90.000 _cell_angle_beta 108.608 _cell_angle_gamma 90.000 _cell_length_a 12.5335 _cell_length_b 13.4331 _cell_length_c 15.1300 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file hb8063Isup2.hkl _cod_data_source_block I _shelx_title ' Mn(SeCN)2(pyridine)4 in C2/c at -103C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.26 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 27.77 89.17 76.36 o 4 0 0 6676.87 6034.37 116.33 o 6 0 0 45512.47 42282.85 1253.60 o 8 0 0 4005.30 4279.98 95.81 o 10 0 0 135.19 34.26 81.73 o 12 0 0 7528.48 7660.58 120.98 o 14 0 0 512.28 725.72 106.86 o 3 1 0 16233.92 14160.23 111.64 o 5 1 0 6157.92 5464.15 71.96 o 7 1 0 2852.53 2923.37 57.10 o 9 1 0 651.32 635.21 58.77 o 11 1 0 1685.53 1819.16 63.16 o 13 1 0 383.92 524.01 61.13 o 15 1 0 308.92 321.62 77.04 o 0 2 0 12666.11 10871.82 245.68 o 2 2 0 22524.97 22312.61 917.52 o 4 2 0 21909.34 20255.14 134.82 o 6 2 0 27806.32 26920.30 265.66 o 8 2 0 3741.81 3709.62 59.30 o 10 2 0 82.45 124.05 58.06 o 12 2 0 1914.04 1996.98 80.57 o 14 2 0 1109.58 1110.79 88.88 o 3 3 0 3332.69 3278.18 110.41 o 5 3 0 12895.16 12062.28 99.35 o 7 3 0 23510.02 22861.97 197.05 o 9 3 0 1232.70 1279.12 51.79 o 11 3 0 4492.87 4413.90 74.87 o 13 3 0 978.48 884.70 66.64 o 0 4 0 24462.21 22384.81 639.06 o 2 4 0 37122.67 34696.70 359.70 o 4 4 0 42692.62 47398.24 1963.04 o 6 4 0 553.02 489.39 53.53 o 8 4 0 4073.61 4108.38 64.79 o 10 4 0 10578.54 10344.41 146.81 o 12 4 0 20.56 21.11 63.68 o 14 4 0 678.12 554.89 79.07 o 1 5 0 1375.96 1496.74 81.09 o 3 5 0 2.29 24.95 80.70 o 5 5 0 701.91 712.53 65.19 o 7 5 0 2868.79 3070.36 93.96 o 9 5 0 3260.49 3091.52 67.41 o 11 5 0 140.01 87.90 72.62 o 13 5 0 92.74 172.12 70.10 o 0 6 0 15196.96 15235.52 230.27 o 2 6 0 23703.10 22300.46 563.23 o 4 6 0 10009.41 8847.61 201.11 o 6 6 0 4078.23 4429.19 217.59 o 8 6 0 2969.64 3719.11 592.16 o 10 6 0 13820.41 13778.86 426.03 o 12 6 0 169.18 149.99 63.81 o 14 6 0 367.58 211.72 86.11 o 1 7 0 15532.20 14713.28 260.52 o 3 7 0 1029.20 1251.11 73.66 o 5 7 0 20673.85 20576.35 151.30 o 7 7 0 11124.39 12835.43 552.41 o 9 7 0 206.67 198.13 71.92 o 11 7 0 4559.11 4620.99 154.76 o 13 7 0 269.26 270.09 78.68 o 0 8 0 1427.35 1203.33 111.56 o 2 8 0 788.34 769.64 85.17 o 4 8 0 907.41 906.13 84.28 o 6 8 0 1942.89 1970.40 89.38 o 8 8 0 2556.01 2916.24 180.99 o 10 8 0 1133.40 1145.46 82.51 o 12 8 0 1664.33 1661.93 83.53 o 1 9 0 9585.46 10233.07 202.54 o 3 9 0 849.30 805.59 84.81 o 5 9 0 6317.39 6136.79 155.70 o 7 9 0 1243.32 1221.46 107.87 o 9 9 0 1865.18 2045.39 116.00 o 11 9 0 369.92 256.65 94.34 o 0 10 0 36366.14 37177.06 1543.68 o 2 10 0 3430.97 3532.24 221.83 o 4 10 0 497.06 604.22 69.42 o 6 10 0 17331.22 17146.79 656.22 o 8 10 0 737.61 656.73 103.53 o 10 10 0 440.71 526.99 84.28 o 12 10 0 2808.33 3129.12 178.73 o 1 11 0 25.68 24.74 84.60 o 3 11 0 182.85 216.71 82.49 o 5 11 0 3059.98 3164.84 111.41 o 7 11 0 578.27 465.10 85.20 o 9 11 0 2.98 0.42 82.34 o 11 11 0 151.63 268.09 115.10 o 0 12 0 6088.11 6271.69 234.06 o 2 12 0 387.50 347.55 100.86 o 4 12 0 255.59 -0.80 102.41 o 6 12 0 4084.50 4200.93 260.38 o 8 12 0 10.75 132.72 82.10 o 10 12 0 3.30 -44.85 191.72 o 1 13 0 7559.02 7775.56 139.16 o 3 13 0 45.78 102.85 97.98 o 5 13 0 5274.97 5544.77 190.21 o 7 13 0 733.43 858.26 245.62 o 9 13 0 134.81 92.63 99.55 o 0 14 0 23.36 1304.50 236.71 o 2 14 0 4191.79 4129.61 144.56 o 4 14 0 1450.78 1658.06 181.90 o 6 14 0 445.52 533.64 146.66 o 8 14 0 908.32 774.47 124.52 o 1 15 0 1047.99 1131.27 202.74 o 3 15 0 43.71 79.35 117.68 o 5 15 0 245.57 438.27 118.39 o 7 15 0 17.21 -9.73 120.76 o 0 16 0 1500.07 1324.48 223.89 o 2 16 0 2395.83 2394.09 244.30 o 4 16 0 1897.18 1964.57 124.51 o 1 17 0 884.68 831.56 259.24 o -15 1 1 1862.07 1602.59 91.35 o -13 1 1 61.21 228.87 103.06 o -11 1 1 2489.18 2692.56 112.31 o -9 1 1 24182.59 24677.35 104.65 o -7 1 1 2609.04 2516.31 68.67 o -5 1 1 22191.61 21194.71 301.04 o -3 1 1 75906.95 68861.55 815.16 o -1 1 1 4018.60 3445.92 472.94 o 1 1 1 9128.12 9068.15 478.71 o 3 1 1 15808.48 13403.78 103.39 o 5 1 1 9202.31 9266.91 78.22 o 7 1 1 827.43 840.22 44.55 o 9 1 1 19969.21 19555.29 142.32 o 11 1 1 2609.22 2544.22 107.51 o 13 1 1 1.52 535.07 261.96 o -14 2 1 1682.21 1604.21 84.37 o -12 2 1 2096.05 2635.33 154.70 o -10 2 1 90.03 42.86 60.93 o -8 2 1 9112.13 8863.02 91.08 o -6 2 1 18447.24 17399.10 159.49 o -4 2 1 2172.20 2044.75 78.31 o -2 2 1 101427.37 102510.56 7988.83 o 0 2 1 453.47 1074.00 450.21 o 2 2 1 1051.64 1199.60 62.98 o 4 2 1 17506.62 15685.13 127.99 o 6 2 1 1821.29 1689.94 48.54 o 8 2 1 3713.94 3689.31 60.13 o 10 2 1 6371.79 6134.93 157.55 o 12 2 1 13.05 917.40 344.58 o 14 2 1 1844.08 1840.79 78.26 o -15 3 1 633.90 489.91 108.34 o -13 3 1 1743.44 1788.32 69.53 o -11 3 1 1255.23 1296.08 69.27 o -9 3 1 726.32 819.39 63.08 o -7 3 1 21035.44 21032.21 107.29 o -5 3 1 11599.80 11854.43 97.91 o -3 3 1 1652.18 1716.86 78.13 o -1 3 1 4386.46 3773.76 105.29 o 1 3 1 20080.42 17469.03 171.85 o 3 3 1 11066.34 11425.53 383.95 o 5 3 1 14382.37 13959.29 95.56 o 7 3 1 506.81 372.06 46.70 o 9 3 1 1695.93 1768.25 50.61 o 11 3 1 4254.23 4356.93 71.67 o 13 3 1 1186.86 1312.26 75.24 o -14 4 1 450.56 283.53 89.06 o -12 4 1 1025.85 1044.89 75.24 o -10 4 1 1307.18 1331.87 84.85 o -8 4 1 4852.83 4518.95 80.47 o -6 4 1 248.87 227.17 56.09 o -4 4 1 24.93 11.56 66.77 o -2 4 1 30602.34 29230.23 387.72 o 0 4 1 7906.55 7430.46 113.92 o 2 4 1 1143.70 1249.91 69.43 o 4 4 1 40331.67 45099.16 1840.52 o 6 4 1 517.58 549.15 60.41 o 8 4 1 5340.16 5012.64 103.94 o 10 4 1 4149.76 4390.90 121.35 o 12 4 1 762.81 757.61 58.41 o 14 4 1 794.97 953.08 116.26 o -13 5 1 7736.66 7341.66 276.12 o -11 5 1 2153.78 2232.51 87.21 o -9 5 1 3017.97 2942.04 63.39 o -7 5 1 22948.09 22976.64 513.52 o -5 5 1 189.49 212.28 59.24 o -3 5 1 864.33 1117.89 75.37 o -1 5 1 43682.74 40843.51 520.02 o 1 5 1 1524.33 1240.97 73.51 o 3 5 1 2913.50 2328.53 80.39 o 5 5 1 31648.51 34872.40 1812.95 o 7 5 1 6545.99 6517.18 69.57 o 9 5 1 1008.25 2965.42 979.14 o 11 5 1 7667.62 8017.74 148.14 o 13 5 1 1912.05 1920.60 90.52 o -14 6 1 245.08 235.47 94.38 o -12 6 1 248.05 360.45 82.16 o -10 6 1 1.52 27.71 79.56 o -8 6 1 1854.21 1904.11 60.04 o -6 6 1 4264.66 4606.57 219.88 o -4 6 1 5584.55 5519.78 82.78 o -2 6 1 10792.86 10177.13 122.75 o 0 6 1 16814.35 17380.51 312.07 o 2 6 1 6794.35 6822.01 98.36 o 4 6 1 5182.24 4910.01 79.25 o 6 6 1 1019.96 1285.12 62.21 o 8 6 1 7148.36 7389.48 396.22 o 10 6 1 1232.69 1304.91 66.74 o 12 6 1 54.40 -71.44 71.44 o -13 7 1 1371.49 1258.88 129.13 o -11 7 1 336.79 458.63 79.82 o -9 7 1 70.18 66.45 55.92 o -7 7 1 8039.35 9034.83 426.69 o -5 7 1 669.29 654.63 73.73 o -3 7 1 100.60 207.46 72.29 o -1 7 1 15432.37 15700.23 214.91 o 1 7 1 486.08 354.93 68.40 o 3 7 1 305.72 221.05 64.94 o 5 7 1 10100.05 10442.52 106.53 o 7 7 1 8722.61 10199.30 618.06 o 9 7 1 305.99 371.34 63.65 o 11 7 1 4855.69 4298.92 181.82 o 13 7 1 465.22 419.73 85.17 o -12 8 1 2670.78 2478.87 78.61 o -10 8 1 1170.81 1204.50 72.16 o -8 8 1 4580.66 5278.59 292.60 o -6 8 1 3557.50 3550.38 85.15 o -4 8 1 1086.19 989.45 88.72 o -2 8 1 12312.59 11858.46 127.85 o 0 8 1 10024.23 10367.05 203.80 o 2 8 1 7936.45 8269.41 111.62 o 4 8 1 10312.54 10035.76 111.20 o 6 8 1 652.71 733.16 81.41 o 8 8 1 2148.52 2786.21 98.85 o 10 8 1 2611.84 2946.57 151.16 o 12 8 1 1133.43 866.83 105.84 o -13 9 1 37.61 32.29 73.48 o -11 9 1 1118.97 1079.71 80.84 o -9 9 1 10363.57 12047.10 585.04 o -7 9 1 3504.52 3524.79 110.53 o -5 9 1 1325.93 1367.12 91.08 o -3 9 1 7814.82 7414.39 117.73 o -1 9 1 994.09 1008.60 87.87 o 1 9 1 6937.47 7244.96 146.68 o 3 9 1 14166.15 13966.28 220.93 o 5 9 1 22.94 -16.89 63.49 o 7 9 1 866.84 792.74 100.28 o 9 9 1 8930.19 11029.81 661.70 o 11 9 1 4.00 -6.03 108.12 o -12 10 1 48.49 101.28 92.26 o -10 10 1 904.00 987.02 87.71 o -8 10 1 374.89 537.35 161.00 o -6 10 1 590.70 617.45 130.52 o -4 10 1 149.95 147.58 69.67 o -2 10 1 95.57 83.24 106.13 o 0 10 1 2.96 12.51 72.09 o 2 10 1 3120.55 3036.45 92.35 o 4 10 1 11.52 3.34 64.52 o 6 10 1 424.65 606.92 98.81 o 8 10 1 471.11 505.52 115.22 o 10 10 1 119.74 128.29 103.41 o 12 10 1 148.00 76.68 84.92 o -11 11 1 679.98 724.95 91.48 o -9 11 1 3857.14 3948.87 98.39 o -7 11 1 839.48 897.14 105.97 o -5 11 1 4231.61 4270.82 202.08 o -3 11 1 9596.02 9597.88 149.98 o -1 11 1 2690.26 2757.65 102.21 o 1 11 1 520.03 563.43 76.42 o 3 11 1 17682.44 17340.81 625.33 o 5 11 1 192.49 215.45 79.89 o 7 11 1 102.59 43.72 125.16 o 9 11 1 5844.81 6320.43 369.94 o 11 11 1 227.33 151.93 187.86 o -10 12 1 27.29 34.94 103.15 o -8 12 1 5563.72 5530.28 428.91 o -6 12 1 790.03 822.19 107.08 o -4 12 1 1061.83 1041.55 108.28 o -2 12 1 4919.09 4908.59 119.50 o 0 12 1 4036.10 3810.81 110.91 o 2 12 1 496.52 588.07 119.58 o 4 12 1 2447.25 2707.79 119.98 o 6 12 1 60.82 14.65 79.62 o 8 12 1 797.74 907.32 99.87 o 10 12 1 1322.90 1324.13 102.72 o -9 13 1 95.93 11.34 148.89 o -7 13 1 1180.63 1104.74 88.58 o -5 13 1 1665.49 1541.74 108.30 o -3 13 1 1052.32 1171.16 104.57 o -1 13 1 2355.66 2346.06 96.10 o 1 13 1 2656.41 2603.70 177.32 o 3 13 1 109.98 10.97 95.17 o 5 13 1 800.12 914.08 100.24 o 7 13 1 210.73 259.76 104.02 o 9 13 1 359.05 373.48 119.67 o -8 14 1 1395.05 1460.41 117.63 o -6 14 1 662.58 629.92 125.13 o -4 14 1 110.40 165.84 98.60 o -2 14 1 2540.73 2706.34 123.77 o 0 14 1 592.48 1219.93 469.02 o 2 14 1 235.91 266.56 97.91 o 4 14 1 2004.09 1949.82 102.62 o 6 14 1 575.34 589.16 147.51 o 8 14 1 785.78 767.51 162.51 o -7 15 1 5541.41 5408.96 250.93 o -5 15 1 63.45 -43.21 119.13 o -3 15 1 43.49 17.05 98.00 o -1 15 1 5791.08 4990.32 233.34 o 3 15 1 545.24 582.57 117.34 o 5 15 1 2277.26 2287.09 124.24 o 7 15 1 1060.68 1072.49 122.15 o -4 16 1 228.48 233.97 118.34 o -2 16 1 752.16 565.58 223.46 o 0 16 1 843.32 609.60 177.43 o 2 16 1 558.32 488.60 196.84 o 4 16 1 456.24 245.00 118.16 o -1 17 1 2154.08 1807.31 295.01 o 1 17 1 277.96 253.94 255.38 o -14 0 2 9201.24 9028.67 278.87 o -12 0 2 1366.44 1241.15 291.22 o -10 0 2 5674.87 5460.85 86.63 o -8 0 2 34186.50 33621.80 253.70 o -6 0 2 6527.10 6100.94 116.13 o -4 0 2 20572.02 20359.10 567.02 o -2 0 2 23456.91 21222.72 763.68 o 0 0 2 36280.23 35620.30 382.23 o 4 0 2 1695.03 1406.74 123.35 o 6 0 2 34421.69 33663.43 156.66 o 8 0 2 4612.30 4489.96 79.31 o 10 0 2 671.56 699.26 65.51 o 12 0 2 3887.83 4086.58 106.79 o 14 0 2 14.74 137.80 116.82 o -15 1 2 1074.76 1147.49 90.97 o -13 1 2 426.23 850.98 205.24 o -11 1 2 2326.93 2359.09 63.49 o -9 1 2 6265.21 6141.05 105.26 o 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19997.16 833.67 o -1 3 2 1907.67 1789.47 100.14 o 1 3 2 64067.16 59032.96 1181.93 o 3 3 2 10113.06 10601.41 593.45 o 5 3 2 7522.17 7010.41 107.30 o 7 3 2 10412.29 10149.24 73.24 o 9 3 2 10239.97 9805.09 157.74 o 11 3 2 56.90 442.23 169.27 o 13 3 2 590.45 761.33 127.94 o -14 4 2 254.89 272.78 80.92 o -12 4 2 2544.31 2543.57 82.24 o -10 4 2 8492.46 8492.45 229.12 o -8 4 2 2002.00 1895.44 69.99 o -6 4 2 48.59 57.13 59.69 o -4 4 2 50223.82 57499.55 2855.90 o -2 4 2 69.66 61.51 72.17 o 0 4 2 3281.22 3195.59 81.37 o 2 4 2 65979.94 60798.03 1263.41 o 4 4 2 3.59 -16.14 54.88 o 6 4 2 1603.29 1660.66 53.62 o 8 4 2 5831.67 6069.33 116.61 o 10 4 2 2299.45 2405.01 66.46 o 12 4 2 43.02 5.78 65.38 o 14 4 2 1375.56 1298.30 77.30 o -13 5 2 244.57 110.41 67.36 o -11 5 2 119.37 33.27 76.33 o -9 5 2 1.15 103.34 62.25 o -7 5 2 994.09 1178.54 67.58 o -5 5 2 1519.07 1938.00 122.77 o -3 5 2 53.07 74.57 73.91 o -1 5 2 139.94 151.06 75.40 o 1 5 2 2570.28 2594.58 75.78 o 3 5 2 39.35 61.12 53.09 o 5 5 2 490.67 575.84 51.68 o 7 5 2 468.35 511.11 55.99 o 9 5 2 72.48 81.06 54.25 o 11 5 2 821.64 741.55 58.71 o 13 5 2 43.71 -55.64 74.47 o -14 6 2 500.84 513.29 88.08 o -12 6 2 256.93 261.08 61.51 o -10 6 2 11883.27 12446.17 341.40 o -8 6 2 2046.90 2913.24 445.52 o -6 6 2 77.07 162.96 67.09 o -4 6 2 43353.87 43891.93 206.93 o -2 6 2 185.61 175.06 65.31 o 0 6 2 7384.31 8013.06 114.91 o 2 6 2 49591.64 47868.96 1555.41 o 4 6 2 2154.61 2316.62 56.85 o 6 6 2 100.39 186.04 68.83 o 8 6 2 11954.82 11639.90 303.98 o 10 6 2 6.30 13.09 68.29 o 12 6 2 91.26 71.60 80.26 o -13 7 2 518.35 583.64 80.98 o -11 7 2 2002.66 1959.65 94.95 o -9 7 2 12577.31 12572.56 232.43 o -7 7 2 945.52 1727.63 275.94 o -5 7 2 7272.85 6944.75 114.55 o -3 7 2 13603.62 12917.10 125.28 o -1 7 2 1463.55 1624.65 83.55 o 1 7 2 14758.53 13620.67 205.47 o 3 7 2 6213.57 5783.62 96.67 o 5 7 2 455.75 384.14 57.51 o 7 7 2 8240.82 9671.46 244.17 o 9 7 2 3661.37 3675.00 105.57 o 11 7 2 31.78 91.24 72.67 o 13 7 2 1118.54 906.64 90.07 o -12 8 2 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